iterations/neb0_image07_iter192_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:26:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.236 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.306 0.348 0.679- 7 1.65 5 1.65
4 0.353 0.545 0.505- 7 1.65 8 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.099 0.665- 5 1.48
10 0.222 0.211 0.481- 5 1.49
11 0.663 0.236 0.327- 6 1.49
12 0.712 0.287 0.562- 6 1.49
13 0.148 0.549 0.654- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.909 0.499- 18 0.75
16 0.468 0.641 0.300- 8 1.48
17 0.558 0.692 0.525- 8 1.49
18 0.316 0.850 0.536- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472337140 0.235718940 0.495429120
0.597959860 0.463216530 0.420881120
0.305694450 0.348353350 0.679454770
0.352988240 0.544976310 0.505071260
0.333110820 0.219890780 0.579711050
0.615446450 0.302612390 0.450888310
0.290953360 0.510581560 0.653919420
0.495906510 0.590647870 0.435997080
0.345252810 0.099407440 0.665248900
0.221699100 0.210884280 0.481463250
0.663044030 0.235666920 0.327068370
0.712489460 0.287122990 0.562420330
0.147567510 0.549337960 0.654157390
0.368160570 0.581804220 0.759747810
0.345179620 0.908687170 0.498586160
0.467537880 0.641384380 0.299852640
0.558464960 0.691918710 0.525023180
0.316293170 0.850306000 0.536137650
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47233714 0.23571894 0.49542912
0.59795986 0.46321653 0.42088112
0.30569445 0.34835335 0.67945477
0.35298824 0.54497631 0.50507126
0.33311082 0.21989078 0.57971105
0.61544645 0.30261239 0.45088831
0.29095336 0.51058156 0.65391942
0.49590651 0.59064787 0.43599708
0.34525281 0.09940744 0.66524890
0.22169910 0.21088428 0.48146325
0.66304403 0.23566692 0.32706837
0.71248946 0.28712299 0.56242033
0.14756751 0.54933796 0.65415739
0.36816057 0.58180422 0.75974781
0.34517962 0.90868717 0.49858616
0.46753788 0.64138438 0.29985264
0.55846496 0.69191871 0.52502318
0.31629317 0.85030600 0.53613765
position of ions in cartesian coordinates (Angst):
4.72337140 2.35718940 4.95429120
5.97959860 4.63216530 4.20881120
3.05694450 3.48353350 6.79454770
3.52988240 5.44976310 5.05071260
3.33110820 2.19890780 5.79711050
6.15446450 3.02612390 4.50888310
2.90953360 5.10581560 6.53919420
4.95906510 5.90647870 4.35997080
3.45252810 0.99407440 6.65248900
2.21699100 2.10884280 4.81463250
6.63044030 2.35666920 3.27068370
7.12489460 2.87122990 5.62420330
1.47567510 5.49337960 6.54157390
3.68160570 5.81804220 7.59747810
3.45179620 9.08687170 4.98586160
4.67537880 6.41384380 2.99852640
5.58464960 6.91918710 5.25023180
3.16293170 8.50306000 5.36137650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3715865E+03 (-0.1432491E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -2899.47883410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18752273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00001276
eigenvalues EBANDS = -270.35384510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.58646404 eV
energy without entropy = 371.58645128 energy(sigma->0) = 371.58645979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681674E+03 (-0.3556333E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -2899.47883410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18752273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00908795
eigenvalues EBANDS = -638.53030556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41907877 eV
energy without entropy = 3.40999083 energy(sigma->0) = 3.41604946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9990410E+02 (-0.9958293E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -2899.47883410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18752273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01551225
eigenvalues EBANDS = -738.44083403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.48502539 eV
energy without entropy = -96.50053765 energy(sigma->0) = -96.49019615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4618629E+01 (-0.4606262E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -2899.47883410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18752273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01977565
eigenvalues EBANDS = -743.06372600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10365396 eV
energy without entropy = -101.12342961 energy(sigma->0) = -101.11024584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9369607E-01 (-0.9363929E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6924952 magnetization
Broyden mixing:
rms(total) = 0.22680E+01 rms(broyden)= 0.22671E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -2899.47883410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18752273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01945302
eigenvalues EBANDS = -743.15709943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19735003 eV
energy without entropy = -101.21680305 energy(sigma->0) = -101.20383437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8618350E+01 (-0.3060192E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1265298 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3000.99902687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99441341
PAW double counting = 3156.81901208 -3095.20017719
entropy T*S EENTRO = 0.02156279
eigenvalues EBANDS = -638.35672544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57900027 eV
energy without entropy = -92.60056305 energy(sigma->0) = -92.58618786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8541736E+00 (-0.1742550E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0395162 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47934E+00
rms(prec ) = 0.58290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1159 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3027.69834042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17395049
PAW double counting = 4878.19015710 -4816.69818107
entropy T*S EENTRO = 0.01911491
eigenvalues EBANDS = -612.85346862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72482666 eV
energy without entropy = -91.74394157 energy(sigma->0) = -91.73119830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3719076E+00 (-0.5302217E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0591972 magnetization
Broyden mixing:
rms(total) = 0.16325E+00 rms(broyden)= 0.16324E+00
rms(prec ) = 0.22226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.1978 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3043.21342164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45630235
PAW double counting = 5644.86579924 -5583.38382064
entropy T*S EENTRO = 0.01651117
eigenvalues EBANDS = -598.23623052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35291909 eV
energy without entropy = -91.36943026 energy(sigma->0) = -91.35842282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8190323E-01 (-0.1310419E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0613035 magnetization
Broyden mixing:
rms(total) = 0.41921E-01 rms(broyden)= 0.41900E-01
rms(prec ) = 0.84839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
2.4313 1.0988 1.0988 1.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3059.00239876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45599608
PAW double counting = 5947.53974678 -5886.11231113
entropy T*S EENTRO = 0.01595952
eigenvalues EBANDS = -583.30994930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27101586 eV
energy without entropy = -91.28697538 energy(sigma->0) = -91.27633570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8610972E-02 (-0.4165367E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0511266 magnetization
Broyden mixing:
rms(total) = 0.29325E-01 rms(broyden)= 0.29314E-01
rms(prec ) = 0.52693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
2.5024 2.5024 0.9586 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3068.67021054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83269329
PAW double counting = 5962.74192063 -5901.32785565
entropy T*S EENTRO = 0.01647235
eigenvalues EBANDS = -573.99736590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26240489 eV
energy without entropy = -91.27887723 energy(sigma->0) = -91.26789567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4366009E-02 (-0.1217225E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0579337 magnetization
Broyden mixing:
rms(total) = 0.14453E-01 rms(broyden)= 0.14445E-01
rms(prec ) = 0.29709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
2.7456 2.0171 1.6850 0.9619 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3070.27445552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75256949
PAW double counting = 5881.64402636 -5820.18402773
entropy T*S EENTRO = 0.01671408
eigenvalues EBANDS = -572.36353852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26677089 eV
energy without entropy = -91.28348497 energy(sigma->0) = -91.27234225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2781484E-02 (-0.2383144E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0573845 magnetization
Broyden mixing:
rms(total) = 0.93366E-02 rms(broyden)= 0.93360E-02
rms(prec ) = 0.18813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
3.6902 2.5507 2.0811 1.1570 1.1570 0.9579 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3073.04123473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85213057
PAW double counting = 5904.17690966 -5842.71736045
entropy T*S EENTRO = 0.01658190
eigenvalues EBANDS = -569.69852028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26955238 eV
energy without entropy = -91.28613428 energy(sigma->0) = -91.27507968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4017183E-02 (-0.1747274E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0559935 magnetization
Broyden mixing:
rms(total) = 0.52111E-02 rms(broyden)= 0.52085E-02
rms(prec ) = 0.95207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
3.7529 2.4003 2.2271 0.9397 1.1238 1.1238 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3074.90786501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86801623
PAW double counting = 5899.89644088 -5838.43313769
entropy T*S EENTRO = 0.01655491
eigenvalues EBANDS = -567.85551984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27356956 eV
energy without entropy = -91.29012447 energy(sigma->0) = -91.27908786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2420555E-02 (-0.4931768E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0567338 magnetization
Broyden mixing:
rms(total) = 0.32886E-02 rms(broyden)= 0.32870E-02
rms(prec ) = 0.63183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
5.1063 2.4801 2.4801 0.9134 1.0394 1.2516 1.2516 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.17992982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86554923
PAW double counting = 5901.38176109 -5839.91855993
entropy T*S EENTRO = 0.01677614
eigenvalues EBANDS = -567.58352777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27599012 eV
energy without entropy = -91.29276625 energy(sigma->0) = -91.28158216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2237181E-02 (-0.4024338E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0557131 magnetization
Broyden mixing:
rms(total) = 0.31420E-02 rms(broyden)= 0.31402E-02
rms(prec ) = 0.47064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8866
5.8466 2.7419 2.1482 1.9958 1.1289 1.1289 0.9392 0.9392 0.9989 0.9989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.63666090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87504014
PAW double counting = 5907.23919752 -5845.78007071
entropy T*S EENTRO = 0.01681532
eigenvalues EBANDS = -567.13448961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27822730 eV
energy without entropy = -91.29504262 energy(sigma->0) = -91.28383240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9584603E-03 (-0.1252468E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0559231 magnetization
Broyden mixing:
rms(total) = 0.12396E-02 rms(broyden)= 0.12388E-02
rms(prec ) = 0.23059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
6.8157 3.1210 2.5414 1.9273 1.2495 0.9472 1.0095 1.1658 1.1658 1.0592
1.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.57394116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86569854
PAW double counting = 5903.91841825 -5842.45797533
entropy T*S EENTRO = 0.01672764
eigenvalues EBANDS = -567.19005466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27918576 eV
energy without entropy = -91.29591339 energy(sigma->0) = -91.28476164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8305930E-03 (-0.1311971E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0560913 magnetization
Broyden mixing:
rms(total) = 0.15859E-02 rms(broyden)= 0.15851E-02
rms(prec ) = 0.20902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
7.0268 3.3937 2.5285 2.1665 1.5616 1.0417 1.0417 1.1516 1.1516 0.9652
0.9652 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.54550027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86370704
PAW double counting = 5904.14139938 -5842.68019539
entropy T*S EENTRO = 0.01667799
eigenvalues EBANDS = -567.21804606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28001635 eV
energy without entropy = -91.29669435 energy(sigma->0) = -91.28557568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1955529E-03 (-0.2853215E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0561387 magnetization
Broyden mixing:
rms(total) = 0.79540E-03 rms(broyden)= 0.79506E-03
rms(prec ) = 0.10233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
7.1034 3.4309 2.3900 2.3900 1.0752 1.0752 1.3759 1.1061 1.1061 1.1016
1.1016 0.9064 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.51434849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86138281
PAW double counting = 5902.55700624 -5841.09540610
entropy T*S EENTRO = 0.01673746
eigenvalues EBANDS = -567.24752478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28021190 eV
energy without entropy = -91.29694936 energy(sigma->0) = -91.28579106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7205735E-04 (-0.1900484E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0561913 magnetization
Broyden mixing:
rms(total) = 0.63900E-03 rms(broyden)= 0.63858E-03
rms(prec ) = 0.84895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
7.4900 4.1387 2.5881 2.3531 1.8339 1.0827 1.0827 1.1633 1.1633 1.1025
1.1025 0.9191 0.9191 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.49996225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86055674
PAW double counting = 5902.39466509 -5840.93293032
entropy T*S EENTRO = 0.01674634
eigenvalues EBANDS = -567.26130051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28028396 eV
energy without entropy = -91.29703030 energy(sigma->0) = -91.28586607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.7248044E-04 (-0.8308220E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0560678 magnetization
Broyden mixing:
rms(total) = 0.33221E-03 rms(broyden)= 0.33202E-03
rms(prec ) = 0.44707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
7.6882 4.4857 2.6769 2.5095 1.9474 1.0968 1.0968 1.1582 1.1582 1.0846
1.0846 0.9278 0.9210 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.51287721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86191308
PAW double counting = 5903.06994705 -5841.60847281
entropy T*S EENTRO = 0.01673289
eigenvalues EBANDS = -567.24954039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28035644 eV
energy without entropy = -91.29708933 energy(sigma->0) = -91.28593407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2293143E-04 (-0.4146954E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0559878 magnetization
Broyden mixing:
rms(total) = 0.15279E-03 rms(broyden)= 0.15252E-03
rms(prec ) = 0.21054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
7.8234 4.7411 2.7993 2.5598 1.9283 1.5716 1.0844 1.0844 1.1083 1.1083
1.1354 1.1354 0.9785 0.9785 0.9281 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.51531858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86219434
PAW double counting = 5903.11111006 -5841.64963364
entropy T*S EENTRO = 0.01672285
eigenvalues EBANDS = -567.24739534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28037937 eV
energy without entropy = -91.29710222 energy(sigma->0) = -91.28595366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.1400056E-04 (-0.1834107E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0559983 magnetization
Broyden mixing:
rms(total) = 0.80960E-04 rms(broyden)= 0.80898E-04
rms(prec ) = 0.10916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
7.9983 5.0233 3.1175 2.6297 2.2552 1.8775 1.0957 1.0957 1.1594 1.1594
0.9840 0.9840 1.0937 1.0937 0.9398 0.9398 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.51282690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86208648
PAW double counting = 5903.00148873 -5841.54003651
entropy T*S EENTRO = 0.01672556
eigenvalues EBANDS = -567.24977168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28039337 eV
energy without entropy = -91.29711893 energy(sigma->0) = -91.28596856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3395272E-05 (-0.7938948E-07)
number of electron 49.9999944 magnetization
augmentation part 2.0559983 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.50678976
-Hartree energ DENC = -3075.51416438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86214512
PAW double counting = 5902.97233709 -5841.51093173
entropy T*S EENTRO = 0.01672754
eigenvalues EBANDS = -567.24845135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28039677 eV
energy without entropy = -91.29712430 energy(sigma->0) = -91.28597261
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7306 2 -79.7188 3 -79.6535 4 -79.7512 5 -93.0948
6 -93.1681 7 -93.1750 8 -93.1494 9 -39.6492 10 -39.6228
11 -39.7194 12 -39.6490 13 -39.7650 14 -39.7586 15 -40.5636
16 -39.7514 17 -39.6867 18 -40.5598
E-fermi : -5.7262 XC(G=0): -2.5774 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3592 2.00000
2 -23.8220 2.00000
3 -23.7788 2.00000
4 -23.2536 2.00000
5 -14.2303 2.00000
6 -13.1074 2.00000
7 -12.9475 2.00000
8 -11.0222 2.00000
9 -10.3832 2.00000
10 -9.6295 2.00000
11 -9.3774 2.00000
12 -9.3115 2.00000
13 -9.2008 2.00000
14 -9.0549 2.00000
15 -8.7404 2.00000
16 -8.6483 2.00000
17 -8.1265 2.00000
18 -7.6855 2.00000
19 -7.5077 2.00000
20 -7.2232 2.00000
21 -7.0150 2.00000
22 -6.8991 2.00000
23 -6.2809 2.00063
24 -6.1232 2.01680
25 -5.8827 1.97082
26 0.1955 0.00000
27 0.3547 0.00000
28 0.5629 0.00000
29 0.5877 0.00000
30 0.6973 0.00000
31 1.1711 0.00000
32 1.3871 0.00000
33 1.5187 0.00000
34 1.5568 0.00000
35 1.7644 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3596 2.00000
2 -23.8225 2.00000
3 -23.7791 2.00000
4 -23.2541 2.00000
5 -14.2305 2.00000
6 -13.1078 2.00000
7 -12.9479 2.00000
8 -11.0227 2.00000
9 -10.3819 2.00000
10 -9.6307 2.00000
11 -9.3773 2.00000
12 -9.3131 2.00000
13 -9.2024 2.00000
14 -9.0550 2.00000
15 -8.7396 2.00000
16 -8.6494 2.00000
17 -8.1268 2.00000
18 -7.6867 2.00000
19 -7.5090 2.00000
20 -7.2232 2.00000
21 -7.0161 2.00000
22 -6.8998 2.00000
23 -6.2807 2.00063
24 -6.1226 2.01694
25 -5.8882 1.98502
26 0.3064 0.00000
27 0.3424 0.00000
28 0.4990 0.00000
29 0.7050 0.00000
30 0.7856 0.00000
31 0.9687 0.00000
32 1.2964 0.00000
33 1.4955 0.00000
34 1.5567 0.00000
35 1.7282 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8225 2.00000
3 -23.7793 2.00000
4 -23.2541 2.00000
5 -14.2298 2.00000
6 -13.1094 2.00000
7 -12.9491 2.00000
8 -11.0223 2.00000
9 -10.3161 2.00000
10 -9.6852 2.00000
11 -9.5061 2.00000
12 -9.3466 2.00000
13 -9.2363 2.00000
14 -8.8410 2.00000
15 -8.7352 2.00000
16 -8.6437 2.00000
17 -8.1564 2.00000
18 -7.6857 2.00000
19 -7.5070 2.00000
20 -7.2186 2.00000
21 -7.0267 2.00000
22 -6.9071 2.00000
23 -6.2773 2.00069
24 -6.1229 2.01687
25 -5.8855 1.97816
26 0.2681 0.00000
27 0.2982 0.00000
28 0.5028 0.00000
29 0.5678 0.00000
30 0.9503 0.00000
31 0.9940 0.00000
32 1.3464 0.00000
33 1.5871 0.00000
34 1.7249 0.00000
35 1.8130 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3596 2.00000
2 -23.8225 2.00000
3 -23.7791 2.00000
4 -23.2542 2.00000
5 -14.2305 2.00000
6 -13.1077 2.00000
7 -12.9478 2.00000
8 -11.0228 2.00000
9 -10.3832 2.00000
10 -9.6300 2.00000
11 -9.3779 2.00000
12 -9.3121 2.00000
13 -9.2013 2.00000
14 -9.0556 2.00000
15 -8.7412 2.00000
16 -8.6481 2.00000
17 -8.1273 2.00000
18 -7.6863 2.00000
19 -7.5084 2.00000
20 -7.2242 2.00000
21 -7.0143 2.00000
22 -6.9000 2.00000
23 -6.2831 2.00059
24 -6.1232 2.01680
25 -5.8843 1.97505
26 0.2403 0.00000
27 0.4631 0.00000
28 0.5270 0.00000
29 0.6910 0.00000
30 0.7038 0.00000
31 0.7996 0.00000
32 1.3550 0.00000
33 1.4568 0.00000
34 1.7117 0.00000
35 1.7644 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8226 2.00000
3 -23.7791 2.00000
4 -23.2541 2.00000
5 -14.2298 2.00000
6 -13.1096 2.00000
7 -12.9490 2.00000
8 -11.0221 2.00000
9 -10.3144 2.00000
10 -9.6854 2.00000
11 -9.5065 2.00000
12 -9.3474 2.00000
13 -9.2377 2.00000
14 -8.8400 2.00000
15 -8.7342 2.00000
16 -8.6443 2.00000
17 -8.1561 2.00000
18 -7.6859 2.00000
19 -7.5075 2.00000
20 -7.2179 2.00000
21 -7.0271 2.00000
22 -6.9068 2.00000
23 -6.2765 2.00070
24 -6.1220 2.01712
25 -5.8903 1.99013
26 0.2946 0.00000
27 0.3623 0.00000
28 0.4862 0.00000
29 0.6685 0.00000
30 0.9428 0.00000
31 1.0430 0.00000
32 1.4006 0.00000
33 1.4224 0.00000
34 1.5302 0.00000
35 1.6578 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3596 2.00000
2 -23.8224 2.00000
3 -23.7792 2.00000
4 -23.2541 2.00000
5 -14.2298 2.00000
6 -13.1094 2.00000
7 -12.9491 2.00000
8 -11.0221 2.00000
9 -10.3158 2.00000
10 -9.6852 2.00000
11 -9.5062 2.00000
12 -9.3465 2.00000
13 -9.2366 2.00000
14 -8.8410 2.00000
15 -8.7353 2.00000
16 -8.6431 2.00000
17 -8.1567 2.00000
18 -7.6857 2.00000
19 -7.5071 2.00000
20 -7.2186 2.00000
21 -7.0255 2.00000
22 -6.9069 2.00000
23 -6.2789 2.00066
24 -6.1223 2.01704
25 -5.8863 1.98020
26 0.2174 0.00000
27 0.3534 0.00000
28 0.5765 0.00000
29 0.6384 0.00000
30 0.9224 0.00000
31 1.1195 0.00000
32 1.2722 0.00000
33 1.4382 0.00000
34 1.4978 0.00000
35 1.7489 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3595 2.00000
2 -23.8225 2.00000
3 -23.7790 2.00000
4 -23.2542 2.00000
5 -14.2305 2.00000
6 -13.1078 2.00000
7 -12.9478 2.00000
8 -11.0227 2.00000
9 -10.3816 2.00000
10 -9.6309 2.00000
11 -9.3773 2.00000
12 -9.3132 2.00000
13 -9.2024 2.00000
14 -9.0553 2.00000
15 -8.7395 2.00000
16 -8.6486 2.00000
17 -8.1273 2.00000
18 -7.6864 2.00000
19 -7.5090 2.00000
20 -7.2233 2.00000
21 -7.0149 2.00000
22 -6.8997 2.00000
23 -6.2821 2.00061
24 -6.1217 2.01719
25 -5.8895 1.98814
26 0.2706 0.00000
27 0.4315 0.00000
28 0.4990 0.00000
29 0.7238 0.00000
30 0.9281 0.00000
31 0.9680 0.00000
32 1.1965 0.00000
33 1.3598 0.00000
34 1.6556 0.00000
35 1.6851 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8221 2.00000
3 -23.7788 2.00000
4 -23.2538 2.00000
5 -14.2297 2.00000
6 -13.1093 2.00000
7 -12.9488 2.00000
8 -11.0217 2.00000
9 -10.3140 2.00000
10 -9.6851 2.00000
11 -9.5064 2.00000
12 -9.3470 2.00000
13 -9.2378 2.00000
14 -8.8396 2.00000
15 -8.7339 2.00000
16 -8.6434 2.00000
17 -8.1562 2.00000
18 -7.6853 2.00000
19 -7.5070 2.00000
20 -7.2170 2.00000
21 -7.0255 2.00000
22 -6.9060 2.00000
23 -6.2774 2.00069
24 -6.1205 2.01751
25 -5.8907 1.99101
26 0.2337 0.00000
27 0.3959 0.00000
28 0.5360 0.00000
29 0.6854 0.00000
30 1.0815 0.00000
31 1.1850 0.00000
32 1.3801 0.00000
33 1.4327 0.00000
34 1.5158 0.00000
35 1.6674 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.690 -16.774 -0.025 -0.020 -0.001 0.031 0.025 0.002
-16.774 20.583 0.032 0.025 0.002 -0.040 -0.032 -0.002
-0.025 0.032 -10.246 0.013 -0.040 12.656 -0.017 0.053
-0.020 0.025 0.013 -10.256 0.063 -0.017 12.670 -0.084
-0.001 0.002 -0.040 0.063 -10.363 0.053 -0.084 12.812
0.031 -0.040 12.656 -0.017 0.053 -15.552 0.023 -0.071
0.025 -0.032 -0.017 12.670 -0.084 0.023 -15.571 0.113
0.002 -0.002 0.053 -0.084 12.812 -0.071 0.113 -15.762
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.087 0.069 0.002 0.035 0.028 0.001
0.584 0.140 0.080 0.063 0.004 0.016 0.013 0.001
0.087 0.080 2.255 -0.033 0.080 0.269 -0.019 0.054
0.069 0.063 -0.033 2.293 -0.123 -0.019 0.286 -0.085
0.002 0.004 0.080 -0.123 2.498 0.054 -0.086 0.430
0.035 0.016 0.269 -0.019 0.054 0.036 -0.006 0.015
0.028 0.013 -0.019 0.286 -0.086 -0.006 0.042 -0.024
0.001 0.001 0.054 -0.085 0.430 0.015 -0.024 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 336.01180 1125.77481 -353.28193 -65.20302 -132.12098 -707.68576
Hartree 989.38455 1604.70461 481.42413 -49.02862 -87.62368 -458.68086
E(xc) -204.50143 -204.10859 -204.89076 0.06316 -0.17382 -0.63303
Local -1900.20843 -3291.92285 -718.19671 115.98457 213.29246 1142.35769
n-local 14.91230 14.86300 15.78177 -1.19811 0.90214 0.81890
augment 7.40676 7.01522 7.87082 0.08860 0.07481 0.76559
Kinetic 746.67031 734.33085 760.79356 -0.77926 5.53785 23.07783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7910906 -1.8098899 -2.9660676 -0.0726951 -0.1112166 0.0203620
in kB -4.4718221 -2.8997646 -4.7521663 -0.1164704 -0.1781888 0.0326236
external PRESSURE = -4.0412510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.360E+02 0.174E+03 0.602E+02 0.355E+02 -.184E+03 -.683E+02 0.734E+00 0.101E+02 0.791E+01 0.477E-04 -.123E-04 -.123E-04
-.188E+03 -.681E+02 0.108E+03 0.204E+03 0.743E+02 -.116E+03 -.164E+02 -.629E+01 0.884E+01 0.518E-04 -.568E-05 -.833E-04
0.991E+02 0.601E+02 -.212E+03 -.101E+03 -.669E+02 0.235E+03 0.211E+01 0.681E+01 -.236E+02 -.947E-04 0.670E-04 -.267E-03
0.127E+03 -.121E+03 0.812E+02 -.142E+03 0.119E+03 -.966E+02 0.154E+02 0.201E+01 0.154E+02 -.484E-04 0.148E-03 -.509E-04
0.103E+03 0.151E+03 -.149E+02 -.106E+03 -.153E+03 0.148E+02 0.223E+01 0.261E+01 0.185E+00 -.378E-03 -.675E-04 0.232E-03
-.164E+03 0.929E+02 0.393E+02 0.167E+03 -.944E+02 -.391E+02 -.322E+01 0.151E+01 -.111E+00 0.361E-03 0.390E-03 -.162E-03
0.999E+02 -.112E+03 -.128E+03 -.101E+03 0.114E+03 0.130E+03 0.905E+00 -.198E+01 -.170E+01 0.677E-04 0.759E-04 -.139E-03
-.494E+02 -.163E+03 0.746E+02 0.502E+02 0.166E+03 -.752E+02 -.857E+00 -.314E+01 0.629E+00 -.601E-04 -.192E-03 0.286E-04
0.540E+01 0.419E+02 -.302E+02 -.519E+01 -.445E+02 0.321E+02 -.278E+00 0.262E+01 -.186E+01 -.198E-04 -.376E-04 0.519E-05
0.439E+02 0.193E+02 0.288E+02 -.463E+02 -.195E+02 -.309E+02 0.237E+01 0.180E+00 0.210E+01 -.765E-05 -.655E-05 0.173E-04
-.274E+02 0.266E+02 0.405E+02 0.284E+02 -.280E+02 -.432E+02 -.103E+01 0.144E+01 0.267E+01 0.110E-04 0.153E-04 -.544E-05
-.434E+02 0.135E+02 -.291E+02 0.455E+02 -.139E+02 0.315E+02 -.207E+01 0.325E+00 -.239E+01 0.744E-05 0.215E-04 -.154E-04
0.491E+02 -.201E+02 -.120E+02 -.522E+02 0.209E+02 0.120E+02 0.310E+01 -.833E+00 -.228E-02 0.160E-04 0.664E-05 0.135E-04
-.114E+02 -.293E+02 -.456E+02 0.130E+02 0.308E+02 0.479E+02 -.163E+01 -.150E+01 -.225E+01 -.436E-05 0.287E-04 0.149E-04
-.112E+01 -.137E+02 0.139E+02 0.303E+01 0.176E+02 -.164E+02 -.193E+01 -.391E+01 0.251E+01 0.246E-05 -.250E-04 0.336E-04
0.364E+01 -.276E+02 0.481E+02 -.431E+01 0.288E+02 -.511E+02 0.614E+00 -.109E+01 0.299E+01 0.773E-05 -.228E-05 -.134E-06
-.277E+02 -.411E+02 -.186E+02 0.292E+02 0.433E+02 0.205E+02 -.133E+01 -.217E+01 -.191E+01 -.370E-04 -.415E-05 -.112E-04
0.168E+02 0.581E+01 -.104E+02 -.188E+02 -.967E+01 0.129E+02 0.194E+01 0.389E+01 -.252E+01 0.318E-04 0.278E-04 0.436E-05
-----------------------------------------------------------------------------------------------
-.700E+00 -.106E+02 -.688E+01 -.121E-12 0.107E-13 0.924E-13 0.708E+00 0.106E+02 0.688E+01 -.459E-04 0.428E-03 -.398E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72337 2.35719 4.95429 0.220885 -0.014379 -0.147875
5.97960 4.63217 4.20881 0.006511 -0.098885 0.004767
3.05694 3.48353 6.79455 0.025796 0.076781 0.021792
3.52988 5.44976 5.05071 0.026880 0.165696 -0.050463
3.33111 2.19891 5.79711 -0.074358 -0.060730 0.090884
6.15446 3.02612 4.50888 -0.074778 -0.025302 0.093008
2.90953 5.10582 6.53919 0.023035 -0.066350 0.003470
4.95907 5.90648 4.35997 -0.074478 0.033863 0.074369
3.45253 0.99407 6.65249 -0.061183 0.012330 0.044157
2.21699 2.10884 4.81463 -0.011292 -0.074288 -0.012395
6.63044 2.35667 3.27068 -0.041121 0.003821 -0.003913
7.12489 2.87123 5.62420 0.050073 -0.024605 0.023444
1.47568 5.49338 6.54157 -0.010054 -0.007233 -0.004028
3.68161 5.81804 7.59748 -0.023520 -0.013087 -0.015419
3.45180 9.08687 4.98586 -0.016396 -0.062712 0.002438
4.67538 6.41384 2.99853 -0.057367 0.082735 -0.037246
5.58465 6.91919 5.25023 0.094842 0.044547 -0.042274
3.16293 8.50306 5.36138 -0.003475 0.027798 -0.044715
-----------------------------------------------------------------------------------
total drift: 0.007729 0.008348 -0.001665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2803967689 eV
energy without entropy= -91.2971243050 energy(sigma->0) = -91.28597261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.236 2.976 0.005 4.217
3 1.240 2.962 0.006 4.209
4 1.239 2.965 0.005 4.210
5 0.673 0.959 0.308 1.941
6 0.671 0.955 0.308 1.934
7 0.675 0.958 0.301 1.934
8 0.675 0.958 0.305 1.938
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.802
User time (sec): 161.826
System time (sec): 0.976
Elapsed time (sec): 163.288
Maximum memory used (kb): 890912.
Average memory used (kb): N/A
Minor page faults: 178000
Major page faults: 0
Voluntary context switches: 4839